27-O-trans-p-Coumaroylcylicodiscic acid

27-O-trans-p-Coumaroylcylicodiscic acid

Common Name: 27-O-trans-p-Coumaroylcylicodiscic acid

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C39H54O6/c1-24(2)27-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-25-7-10-26(40)11-8-25)28(33(27)38)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-11,14,27-31,33,40-41H,1,12-13,15-23H2,2-6H3,(H,43,44)/b14-9+/t27-,28+,29-,30+,31-,33+,36-,37+,38-,39-/m0/s1

InChIKey: InChIKey=QVDWZHZEKAIMQB-RBCNFXOKSA-N

Formula: C39H54O6

Molecular Weight: 618.84393

Exact Mass: 618.392039

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Cortez, D.A.G., Young, M.C.M., Marston, A., Wolfender, J.L., Hostettmann, K. Phytochemistry (1998) 47, 1367-74

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (CH2) 39.01
2 (CH2) 24.18
3 (CH) 78.88
4 (C) 31.48
5 (CH) 55.33
6 (CH2) 18.2
7 (CH2) 35.16
8 (C) 41.51
9 (CH) 51.7
10 (C) 31.45
11 (CH2) 20.93
12 (CH2) 25.14
13 (CH) 39.14
14 (C) 45.45
15 (CH2) 29.68
16 (CH2) 32.54
17 (C) 56.05
18 (CH) 49.49
19 (CH) 46.85
20 (C) 150.05
21 (CH2) 30.42
22 (CH2) 36.71
23 (CH3) 27.9
24 (CH3) 15.43
25 (CH3) 16.63
26 (CH3) 16.55
27 (CH2) 63.33
28 (C) 181.06
29 (CH2) 109.94
30 (CH3) 19.5
27a (C) 166.88
27b (CH) 115.8
27c (CH) 144.63
27d (C) 127.04
27e (CH) 115.14
27f (CH) 130.01
27g (C) 158.44
27h (CH) 130.01
27i (CH) 115.14